propanoic acid;tridecyl 3-sulfanylpropanoate

C19H38O4S — CID 174692196

IUPACpropanoic acid;tridecyl 3-sulfanylpropanoate
SMILESCCC(=O)O.CCCCCCCCCCCCCOC(=O)CCS
InChIInChI=1S/C16H32O2S.C3H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-16(17)13-15-19;1-2-3(4)5/h19H,2-15H2,1H3;2H2,1H3,(H,4,5)
InChIKeyCUJZURBLHKHCEK-UHFFFAOYSA-N
MW362.58 g/mol
LogP5.64
Rot. Bonds15

About propanoic acid;tridecyl 3-sulfanylpropanoate

propanoic acid;tridecyl 3-sulfanylpropanoate (PubChem CID 174692196) has the molecular formula C19H38O4S and a molecular weight of 362.58 g/mol. Its IUPAC name is propanoic acid;tridecyl 3-sulfanylpropanoate.

Molecular Properties

Compound Namepropanoic acid;tridecyl 3-sulfanylpropanoate
PubChem CID174692196
Molecular FormulaC19H38O4S
Molecular Weight362.58 g/mol
Exact Mass362.25
IUPAC Namepropanoic acid;tridecyl 3-sulfanylpropanoate
SMILESCCC(=O)O.CCCCCCCCCCCCCOC(=O)CCS
InChIInChI=1S/C16H32O2S.C3H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-16(17)13-15-19;1-2-3(4)5/h19H,2-15H2,1H3;2H2,1H3,(H,4,5)
InChIKeyCUJZURBLHKHCEK-UHFFFAOYSA-N
XLogP5.64
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.58
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 173463480
CID 173463480
octyl propanoate;propanoic acid
CID 87090257
bis(butyl 3-sulfanylpropanoate);zinc
CID 87181906
hexadecyl 11-sulfanylundecanoate
CID 155738867
8-sulfanyloctyl octanoate
CID 18962131
dodecyl 12-sulfanyldodecanoate
CID 91112425
8-sulfanyloctyl heptanoate
CID 19068332
azane;dodecyl propanoate;propanoic acid
CID 87327250
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
hexadecyl octadecanoate;bis(octadecanoic acid)
CID 175591464

Frequently Asked Questions

What is the IUPAC name of propanoic acid;tridecyl 3-sulfanylpropanoate?
The IUPAC name of propanoic acid;tridecyl 3-sulfanylpropanoate (CID 174692196) is propanoic acid;tridecyl 3-sulfanylpropanoate.
What is the SMILES notation for propanoic acid;tridecyl 3-sulfanylpropanoate?
The canonical SMILES for propanoic acid;tridecyl 3-sulfanylpropanoate is CCC(=O)O.CCCCCCCCCCCCCOC(=O)CCS.
What is the InChIKey of propanoic acid;tridecyl 3-sulfanylpropanoate?
The InChIKey is CUJZURBLHKHCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2S.C3H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-16(17)13-15-19;1-2-3(4)5/h19H,2-15H2,1H3;2H2,1H3,(H,4,5).
What are the key properties of propanoic acid;tridecyl 3-sulfanylpropanoate?
propanoic acid;tridecyl 3-sulfanylpropanoate has a molecular weight of 362.58 g/mol, XLogP of 5.64, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propanoic acid;tridecyl 3-sulfanylpropanoate is sourced from PubChem (CID 174692196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).